1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine

C20H22ClF3N2O2 — CID 3508845

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCNCC2)c(OC)c1
InChIInChI=1S/C20H22ClF3N2O2/c1-27-14-4-5-15(18(12-14)28-2)19(26-9-7-25-8-10-26)13-3-6-17(21)16(11-13)20(22,23)24/h3-6,11-12,19,25H,7-10H2,1-2H3
InChIKeyXRYHBGNLQNSVHO-UHFFFAOYSA-N
MW414.86 g/mol
LogP4.37
Rot. Bonds5

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine (PubChem CID 3508845) has the molecular formula C20H22ClF3N2O2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine
PubChem CID3508845
Molecular FormulaC20H22ClF3N2O2
Molecular Weight414.86 g/mol
Exact Mass414.13
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCNCC2)c(OC)c1
InChIInChI=1S/C20H22ClF3N2O2/c1-27-14-4-5-15(18(12-14)28-2)19(26-9-7-25-8-10-26)13-3-6-17(21)16(11-13)20(22,23)24/h3-6,11-12,19,25H,7-10H2,1-2H3
InChIKeyXRYHBGNLQNSVHO-UHFFFAOYSA-N
XLogP4.37
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396
1-[(2,4-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3817195
1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4585149
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3712286
1-[(2,3-dichlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3600926
1-[(2,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3699847
1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline
CID 5134907
1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3832426
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 4295254
1-[(4-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperazine
CID 3758150

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine (CID 3508845) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine is COc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCNCC2)c(OC)c1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine?
The InChIKey is XRYHBGNLQNSVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O2/c1-27-14-4-5-15(18(12-14)28-2)19(26-9-7-25-8-10-26)13-3-6-17(21)16(11-13)20(22,23)24/h3-6,11-12,19,25H,7-10H2,1-2H3.
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine has a molecular weight of 414.86 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3508845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).